National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at B2PLYP/6-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.431 -0.210 1 3
Cu2 Copper dimer rCuCu 2.220   2.023 -0.197 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.606 -0.119 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.666 -0.079 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.472   1.395 -0.077 6 8
Si2 Silicon diatomic rSiSi 2.246   2.173 -0.073 1 2
C4H5N (E)-2-Butenenitrile rCC 1.432   1.359 -0.073 8 10
C4H5NO 3-Methylisoxazole rCC 1.514   1.465 -0.049 1 8
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.003 -0.048 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.513 -0.047 3 5
C6H12 (E)-3-methylpent-2-ene rCC 1.551   1.504 -0.047 9 12
CuH Copper monohydride rHCu 1.463   1.417 -0.045 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.085 -0.045 2 7
C4H6 Methylenecyclopropane rCC 1.457   1.413 -0.044 2 5
C5H10 2-Pentene, (E)- rCC 1.576   1.533 -0.043 11 15
C4H5NO Isoxazole, 5-methyl- rCC 1.505   1.465 -0.040 1 5
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCH 1.087   1.049 -0.038 11 12
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.209 -0.037 1 2
C6H5OCH3 Anisole rCO 1.399   1.363 -0.036 1 7
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.502 -0.034 1 5
CH3ONO Methyl nitrite rNO 1.398   1.366 -0.032 2 6
C5H10 2-Pentene, (Z)- rCH 1.058   1.028 -0.030 12 13
C5H10 2-Pentene, (Z)- rCC 1.490   1.461 -0.029 8 14
C5H9N Pentanenitrile rCC 1.478   1.449 -0.029 4 6
NaF sodium fluoride rNaF 1.926 ±0.000 1.897 -0.029 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.377   1.351 -0.026 5 7
C5H10 2-Pentene, (Z)- rCC 1.561   1.535 -0.026 1 5
C2H2O2 Ethanedial rCH 1.132   1.106 -0.026 1 3
CH2ClCH2Cl Ethane, 1,2-dichloro- rCH 1.112   1.089 -0.023 1 5
C7H16 heptane rCH 1.121 ±0.007 1.098 -0.023 1 8
CH2O2 Dioxirane rOO 1.516 ±0.003 1.494 -0.022 4 5
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.095 -0.020 2 6
C6H5OCH3 Anisole rCO 1.433   1.414 -0.019 7 8
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCC 1.508   1.490 -0.018 2 6
C4H4N2 Succinonitrile rCC 1.561   1.543 -0.018 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.759 -0.016 1 2
C4H4N2 1,3-Diazine rC:N 1.350   1.334 -0.016 3 5
C6H8 (Z)-hexa-1,3,5-triene rCH 1.104   1.088 -0.016 1 7
N(CH3)3 Trimethylamine rCH 1.109   1.093 -0.016 2 8
CH3COCl Acetyl Chloride rCH 1.105   1.090 -0.015 2 5
CH2ClCH2Cl Ethane, 1,2-dichloro- rCC 1.531   1.516 -0.015 1 2
BH+ boron monohydride cation rHB 1.215   1.201 -0.014 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.456 -0.014 1 2
SiC silicon monocarbide rC-Si 1.722   1.708 -0.014 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.368   1.355 -0.013 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.087 -0.012 1 6
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
HS+ sulfur monohydride cation rHS 1.374   1.362 -0.012 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.386 -0.012 1 3
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
LiOH lithium hydroxide rOH 0.969   0.958 -0.011 1 3
C5H6 1-Buten-3-yne, 2-methyl- rCC 1.445   1.434 -0.011 7 8
C3H5ClO Oxirane, (chloromethyl)- rCC 1.475   1.464 -0.011 3 4
CH3ONO Methyl nitrite rCH 1.102   1.092 -0.010 1 4
CP Carbon monophosphide rC#P 1.562   1.552 -0.010 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.360 -0.010 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.099 -0.009 1 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.537 -0.009 1 2
C3H6O Propylene oxide rCC 1.513   1.504 -0.009 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.427 -0.008 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.494 -0.008 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.556 -0.008 1 2
C4H4N2 1,3-Diazine rCH 1.087   1.079 -0.008 1 7
B2H6 Diborane rBH 1.320   1.313 -0.007 1 3
CH2CHCl Ethene, chloro- rCH 1.090   1.083 -0.007 1 4
CH3COCH2CH3 2-Butanone rCC 1.531   1.524 -0.007 3 4
C4H10O Propane, 2-methoxy- rCH 1.095   1.088 -0.007 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.173 -0.007 1 2
C8H8 cubane rCH 1.097   1.091 -0.006 1 9
CH3CH2CHO Propanal rCH 1.115   1.109 -0.006 3 10
CH2 Methylene rCH 1.085   1.079 -0.006 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.344 -0.006 1 4
C5H8 Cyclopentene rCC 1.518   1.512 -0.006 2 4
C2H Ethynyl radical rC#C 1.217   1.211 -0.006 1 2
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.474 -0.006 1 2
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
C2H3N3 1H-1,2,4-Triazole rC=N 1.329   1.323 -0.006 1 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.524 -0.006 1 3
F2O Difluorine monoxide rFO 1.405   1.399 -0.006 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.287 -0.005 1 2
CH3CH2OH Ethanol rCH 1.098   1.093 -0.005 1 6
C5H10 2-Pentene, (Z)- rCH 1.092   1.087 -0.005 1 2
C5H5N Pyridine rC:C 1.400   1.395 -0.005 2 5
C4H10O Methyl propyl ether rCH 1.107   1.102 -0.005 10 11
AlO Aluminum monoxide rAlO 1.618   1.613 -0.005 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.512   1.507 -0.005 2 5
CH3NO3 Methyl nitrate rCH 1.095   1.090 -0.005 5 8
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.406 -0.005 1 2
CH3COCl Acetyl Chloride rCC 1.506   1.501 -0.005 1 2
C4H4N2 1,3-Diazine rCH 1.082   1.077 -0.005 2 8
C3H7SH 1-Propanethiol rCC 1.529   1.525 -0.004 7 10
C6H8 1,3-Cyclohexadiene rCH 1.100   1.096 -0.004 5 11
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.096 -0.004 3 6
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 3
C2H2O2 Ethanedial rCC 1.526   1.522 -0.004 1 2
C7H16 heptane rCC 1.534   1.530 -0.004 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 4
C5H12O Butane, 1-methoxy- rCO 1.415   1.411 -0.004 3 4
CH2O2 Dioxirane rCO 1.388 ±0.004 1.384 -0.004 1 4
CH3NHCH3 Dimethylamine rCH 1.098   1.095 -0.003 3 7
CH3CH(NH2)COOH Alanine rCC 1.544   1.541 -0.003 3 4
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
C6H12 Cyclohexane rCH 1.101   1.098 -0.003 1 7
C6H8 1,3-Cyclohexadiene rCH 1.090   1.087 -0.003 1 7
C6H6 Fulvene rC=C 1.349 ±0.002 1.346 -0.003 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.097   1.094 -0.003 5 6
CH3NC methyl isocyanide rCH 1.094   1.091 -0.003 1 4
CH3ONO Methyl nitrite rCH 1.090   1.087 -0.003 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
CH3CCH propyne rCH 1.096   1.093 -0.003 1 5
C5H8 Cyclobutane, methylene- rCC 1.524   1.521 -0.003 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.423 -0.003 1 2
CH2C(CH3)CH3 1-Propene, 2-methyl- rCH 1.088   1.086 -0.002 2 3
CH2CCHCH3 1,2-Butadiene rC=C 1.314   1.312 -0.002 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.474 -0.002 5 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 7
CH3OCHO methyl formate rCO 1.437   1.435 -0.002 1 2
CH3COCH2CH3 2-Butanone rCH 1.095   1.093 -0.002 4 9
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.563 -0.002 3 4
D2 Deuterium diatomic rDD 0.742   0.740 -0.002 1 2
HD Deuterium hydride rDH 0.741   0.740 -0.002 1 2
CH2CO Ketene rCH 1.083   1.081 -0.002 1 4
C4H10O Methyl propyl ether rCO 1.413   1.411 -0.002 1 9
CH3CHO Acetaldehyde rCH 1.114   1.112 -0.002 1 4
H2 Hydrogen diatomic rHH 0.741   0.740 -0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.215 -0.002 2 5
C6H5OH phenol rC:C 1.398   1.396 -0.002 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.528 -0.002 1 2
C4H10O Methyl propyl ether rCC 1.530   1.528 -0.002 5 13
CH2NN diazomethane rC=N 1.300   1.298 -0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.535 -0.001 1 2
C4H10O Methyl propyl ether rCH 1.093   1.092 -0.001 5 6
CH3OCHO methyl formate rCH 1.101   1.100 -0.001 3 8
CH3CHS Thioacetaldehyde rCH 1.098   1.097 -0.001 2 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.496 -0.001 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.092 -0.001 4 10
F2 Fluorine diatomic rFF 1.412   1.411 -0.001 1 2
CFCl3 Trichloromonofluoromethane rCF 1.345   1.344 -0.001 1 2
CH3COCH2CH3 2-Butanone rCH 1.096   1.095 -0.001 1 7
CH3COCH2CH3 2-Butanone rCH 1.091   1.090 -0.001 1 6
C4H6 Cyclobutene rCC 1.517   1.516 -0.001 1 3
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.095 -0.000 2 6
NH+ imidogen cation rHN 1.070 ±0.001 1.070 -0.000 1 2
C4H10O Ethoxy ethane rCC 1.517   1.517 -0.000 2 4
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.514 -0.000 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.100 -0.000 1 11
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.086 -0.000 3 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.090 0.000 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.090 0.000 2 5
C6H6 Fulvene rC=C 1.355 ±0.004 1.355 0.000 3 5
C3H8 Propane rCH 1.096   1.096 0.000 1 4
MgO magnesium oxide rMgO 1.749   1.749 0.000 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.084 0.000 2 6
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.467 0.000 1 2
C4H4N2 1,3-Diazine rCH 1.079   1.079 0.000 3 9
C5H10 2-Pentene, (E)- rCC 1.484   1.484 0.000 4 11
C4H10O Methyl propyl ether rCH 1.099   1.100 0.001 1 2
CH3NO3 Methyl nitrate rCH 1.088   1.089 0.001 5 6
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.092   1.093 0.001 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.091 0.001 1 2
C4H6 Cyclobutene rCH 1.094   1.095 0.001 3 7
C4H10O Methyl propyl ether rCH 1.094   1.095 0.001 13 14
KF Potassium Fluoride rKF 2.171 ±0.000 2.173 0.001 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.096 0.001 1 4
OCSe Carbonyl selenide rC=O 1.159   1.160 0.001 1 2
C3H4O Methylketene rCH 1.083   1.084 0.001 2 5
P2H4 H2PPH2 rPH 1.417   1.418 0.001 1 3
C4H10O Ethoxy ethane rCH 1.100   1.101 0.001 2 6
BH3 boron trihydride rBH 1.190   1.191 0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.084 0.001 1 4
MgF Magnesium monofluoride rMgF 1.750   1.752 0.002 1 2
C4H10O Ethoxy ethane rCH 1.092   1.094 0.002 4 10
C6H8 1,3-Cyclohexadiene rCC 1.466   1.468 0.002 2 3
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.002 1 2
SiN Silicon nitride rSiN 1.575   1.577 0.002 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.472 0.002 1 5
C5H8 Ethenylcyclopropane rCC 1.475   1.477 0.002 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.347 0.002 2 3
C2H5N Aziridine rCH 1.083   1.085 0.002 3 5
C6H6 Fulvene rCC 1.470 ±0.004 1.472 0.002 1 3
CH3OCHO methyl formate rCH 1.086   1.088 0.002 1 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.101 0.002 2 6
C4H6 Cyclobutene rCH 1.083   1.085 0.002 1 5
C6H5OH phenol rCH 1.082   1.084 0.002 4 11
C4H10O Ethoxy ethane rCH 1.090   1.092 0.002 4 12
OH Hydroxyl radical rOH 0.970   0.972 0.002 1 2
SiHCl3 Trichlorosilane rSiH 1.464   1.466 0.002 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.090   1.092 0.002 9 11
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.095 0.003 3 9
C4H10O Methyl propyl ether rCH 1.091   1.094 0.003 5 8
C6H12 Cyclohexane rCH 1.093   1.096 0.003 1 13
SiH4 Silane rSiH 1.480 ±0.000 1.483 0.003 1 2
C2H5N Aziridine rCH 1.084   1.087 0.003 3 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
P2H4 H2PPH2 rPH 1.414   1.417 0.003 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.093 0.003 2 7
C6H5OH phenol rCH 1.084   1.087 0.003 2 9
CH2NN diazomethane rHC 1.075   1.078 0.003 1 4
C3H7SH 1-Propanethiol rCH 1.092   1.095 0.003 5 7
C4H6O Cyclobutanone rCC 1.556   1.559 0.003 3 5
N3 azide radical rNN 1.181   1.184 0.003 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.531 0.003 1 3
C4H4N2 Succinonitrile rCC 1.465   1.468 0.003 1 3
C6H6 Fulvene rCH 1.080 ±0.005 1.083 0.003 5 11
CH3ONO Methyl nitrite rCO 1.437   1.440 0.003 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.268 0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.695 0.003 1 2
FO Oxygen monofluoride rFO 1.354   1.357 0.003 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.330 0.003 1 2
CH3COCl Acetyl Chloride rC=O 1.187   1.190 0.003 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.089   1.092 0.003 9 10
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
CH3CH2Cl Ethyl chloride rCH 1.086   1.090 0.004 2 7
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
HO2 Hydroperoxy radical rOO 1.331   1.334 0.004 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.066 0.004 4 5
C6H6 Fulvene rCH 1.078 ±0.005 1.082 0.004 3 9
SiH3Cl chlorosilane rSiH 1.475   1.479 0.004 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.093 0.004 1 4
CH3CH2CHO Propanal rCC 1.523   1.527 0.004 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.004 1 3
C4H10O Methyl propyl ether rCC 1.516   1.520 0.004 10 13
BH Boron monohydride rBH 1.232   1.237 0.004 1 2
C5H8 1,3-Butadiene, 2-methyl- rCC 1.463   1.467 0.004 2 3
CH3OCHO methyl formate rCO 1.334   1.338 0.004 2 3
CH3CH2Cl Ethyl chloride rCH 1.090   1.095 0.004 1 3
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
OCSe Carbonyl selenide rC=Se 1.709   1.714 0.005 1 3
CH2CHCl Ethene, chloro- rCH 1.079   1.084 0.005 2 5
NO Nitric oxide rN=O 1.154 ±0.000 1.159 0.005 1 2
CH3COCH2CH3 2-Butanone rCH 1.093   1.098 0.005 3 12
C3H6 Cyclopropane rCC 1.501   1.506 0.005 1 2
BeH beryllium monohydride rBeH 1.343   1.348 0.005 1 2
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.176 0.005 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.085 0.005 2 6
BN boron nitride rB=N 1.325   1.331 0.006 1 2
HNO3 Nitric acid rNO 1.406   1.412 0.006 1 2
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
C3H4 cyclopropene rCH 1.072   1.078 0.006 2 4
ClCN chlorocyanogen rC#N 1.161   1.167 0.006 2 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.322 0.006 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.511 0.006 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
C4H10O Ethoxy ethane rCO 1.411   1.417 0.006 1 2
SiH3F monofluorosilane rSiH 1.476   1.482 0.006 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.091 0.006 2 4
NH Imidogen rNH 1.036   1.043 0.006 1 2
PN Phosphorus mononitride rP#N 1.491   1.497 0.006 1 2
PH phosphorus monohydride rPH 1.422   1.429 0.007 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCH 1.087   1.094 0.007 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.353   1.360 0.007 5 10
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.344 0.007 1 2
C6H8 (Z)-hexa-1,3,5-triene rC=C 1.337   1.344 0.007 3 5
H2CS Thioformaldehyde rC=S 1.611   1.618 0.007 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.105 0.007 3 5
NaH sodium hydride rNaH 1.887 ±0.000 1.893 0.007 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.662 0.007 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.512 0.007 1 2
LiOH lithium hydroxide rLiO 1.582   1.589 0.008 1 2
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.276 0.008 1 2
CCl2O Phosgene rC=O 1.177   1.184 0.008 1 2
CH2CO Ketene rC=O 1.162   1.170 0.008 2 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.505 0.008 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.518   1.526 0.008 3 7
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.951 0.009 1 2
C6H5OH phenol rCO 1.364   1.373 0.009 1 7
BF Boron monofluoride rBF 1.267 ±0.000 1.275 0.009 1 2
C6H5OH phenol rCH 1.076   1.085 0.009 3 10
C3H7SH 1-Propanethiol rCH 1.090   1.099 0.009 8 10
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
HS Mercapto radical rSH 1.341   1.350 0.009 1 2
NF nitrogen fluoride rNF 1.317   1.326 0.009 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.093 0.009 3 9
DS Mercapto-d rSD 1.341   1.350 0.009 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.284 0.009 1 2
C3H4O Methylketene rCH 1.083   1.092 0.009 3 6
C4H10O Methyl propyl ether rCO 1.408   1.417 0.009 9 10
CH2CHCH2CH3 1-Butene rCC 1.493   1.503 0.010 2 3
DO Hydroxyl-d rDO 0.970   0.980 0.010 1 2
C4H6O Cyclobutanone rCC 1.527   1.537 0.010 2 3
C5H5N Pyridine rC:C 1.390   1.400 0.010 3 5
H2O Water rOH 0.958 ±0.000 0.968 0.010 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.285 0.010 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.522 0.010 2 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.561 0.010 3 6
CS carbon monosulfide rC#S 1.535   1.545 0.010 1 2
BO boron monoxide rB=O 1.205   1.215 0.010 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.090 0.010 1 9
BeCl beryllium monochloride rBeCl 1.797   1.807 0.010 1 2
CHClCCl2 Trichloroethylene rCCl 1.712   1.722 0.010 2 6
C10H8 naphthalene rC:C 1.410   1.421 0.011 2 3
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.454 0.011 1 2
C4H4N2 1,3-Diazine rC:N 1.328   1.339 0.011 2 6
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.089 0.011 1 2
HOBr Hypobromous acid rOH 0.961   0.972 0.011 1 2
BeF Beryllium monofluoride rBeF 1.361   1.372 0.011 1 2
SiH Silylidyne rSiH 1.520   1.531 0.011 1 2
HO2 Hydroperoxy radical rOH 0.971   0.982 0.011 1 3
HOCl hypochlorous acid rClO 1.691   1.702 0.011 1 3
BF3 Borane, trifluoro- rBF 1.307   1.318 0.011 1 2
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790   1.802 0.012 1 3
CN Cyano radical rC#N 1.172   1.184 0.012 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.688 0.012 1 2
BeS beryllium sulfide rBe=S 1.742   1.754 0.012 1 2
CF Fluoromethylidyne rCF 1.276   1.288 0.012 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.941 0.012 1 2
C5H8 Spiropentane rCC 1.470   1.482 0.012 1 2
BS boron sulfide rBS 1.609   1.622 0.012 1 2
CH2NN diazomethane rN=N 1.139   1.151 0.012 2 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.547 0.013 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.488 0.013 1 2
CFCl3 Trichloromonofluoromethane rCCl 1.764   1.776 0.013 1 3
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.179 0.013 2 3
NH2CONH2 Urea rNH 0.998   1.011 0.013 4 8
SiO Silicon monoxide rSiO 1.510 ±0.000 1.523 0.013 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.128 0.013 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.733 0.013 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.788 0.013 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.818 0.014 8 9
BeO beryllium oxide rBe=O 1.331   1.345 0.014 1 2
C4H10O Methyl propyl ether rCH 1.086   1.100 0.014 1 4
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.487 0.014 1 3
SiH3F monofluorosilane rSiF 1.595   1.608 0.014 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.206 0.014 2 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.931 0.014 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.194 0.014 1 3
C3H3NO Oxazole rCO 1.357   1.371 0.014 1 5
LiO lithium oxide rLiO 1.688   1.702 0.014 1 2
ClCN chlorocyanogen rCCl 1.629   1.643 0.014 1 2
C3H7N Cyclopropylamine rCH 1.080   1.094 0.014 1 2
CH3ONO Methyl nitrite rN=O 1.182   1.196 0.014 6 7
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.750 0.014 1 2
CH3CH2OH Ethanol rCH 1.086   1.100 0.014 2 8
CO Carbon monoxide rC#O 1.128 ±0.000 1.143 0.015 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.157 0.015 1 3
CHClCCl2 Trichloroethylene rCCl 1.720   1.735 0.015 2 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.932 0.015 1 2
AlC Aluminum carbide rC=Al 1.955   1.970 0.015 1 2
HNCO Isocyanic acid rC=O 1.164   1.179 0.015 3 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.234 0.015 1 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.217 0.015 2 4
HF+ hydrogen fluoride cation rHF 1.014   1.030 0.016 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.950 0.016 1 2
CH3NO3 Methyl nitrate rNO 1.402   1.418 0.016 1 4
P2+ phosphorus dimer cation rPP 1.986   2.002 0.016 1 2
PO Phosphorus monoxide rP=O 1.476   1.492 0.016 1 2
N2 Nitrogen diatomic rN#N 1.098   1.114 0.016 1 2
C2H3N3 1H-1,2,4-Triazole rCN 1.348   1.364 0.016 1 2
AlS Aluminum sulfide rAlS 2.029   2.045 0.016 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.892 0.017 1 2
AlH aluminum monohydride rAlH 1.648   1.665 0.017 1 2
SSO Disulfur monoxide rS=O 1.456   1.473 0.017 1 2
CH2C(CH3)OCH3 1-Propene, 2-methoxy- rCO 1.416   1.433 0.017 1 5
NS+ nitrogen sulfide cation rNS 1.440   1.457 0.017 1 2
SSO Disulfur monoxide rS=S 1.884   1.901 0.017 2 3
PF5 Phosphorus pentafluoride rFP 1.577   1.594 0.017 1 5
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.646 0.017 1 2
AlN Aluminum nitride rN#Al 1.786   1.804 0.018 1 2
NO+ nitric oxide cation rN=O 1.066   1.084 0.018 1 2
MgS magnesium sulfide rMgS 2.143   2.161 0.018 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.609 0.018 1 2
N(CH3)3 Trimethylamine rCH 1.088   1.107 0.019 2 5
HBr+ hydrogen bromide cation rHBr 1.448   1.467 0.019 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.671 0.019 1 2
O2 Oxygen diatomic rO=O 1.208   1.226 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.070 0.019 1 2
C2H Ethynyl radical rCH 1.047   1.066 0.019 1 3
B2 Boron diatomic rBB 1.590   1.609 0.019 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.528 0.019 2 3
OH- hydroxide anion rOH 0.964   0.984 0.020 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.945 0.020 1 4
C4H4N2 Pyridazine rCH 1.064   1.085 0.021 1 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.617 0.021 1 2
C5H8O 2H-Pyran, 3,4-dihydro- rCC 1.516   1.537 0.021 10 13
C2 Carbon diatomic rC=C 1.243   1.263 0.021 1 2
SiF silicon monofluoride rSiF 1.604   1.625 0.021 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.623 0.021 1 2
PS phosphorus sulfide rP=S 1.900   1.921 0.021 1 2
MgH magnesium monohydride rMgH 1.730   1.751 0.021 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.054 0.021 1 4
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.798 0.021 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.668 0.022 1 2
CCl2O Phosgene rCCl 1.737   1.759 0.023 2 3
C4H10O Propane, 2-methoxy- rCO 1.422   1.445 0.023 5 14
MgOH magnesium hydroxide rOH 0.940   0.963 0.023 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.530 0.023 1 2
NaLi lithium sodium rLiNa 2.889   2.912 0.023 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.797 0.023 1 3
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804   1.828 0.024 5 8
C2H3N3 1H-1,2,4-Triazole rC=N 1.305   1.329 0.024 2 4
P2 Phosphorus diatomic rP#P 1.893   1.917 0.024 1 2
SiF4 Silicon tetrafluoride rSiF 1.554   1.578 0.024 1 2
H2Se Hydrogen selenide rHSe 1.460   1.484 0.024 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.949 0.025 1 3
O2+ diatomic oxygen cation rOO 1.116   1.141 0.025 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.439 0.025 1 2
GeH germylidene rHGe 1.588   1.613 0.025 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.386 0.025 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.835 0.025 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.787 0.025 1 3
HOBr Hypobromous acid rBrO 1.834   1.859 0.025 2 3
PF phosphorus monofluoride rFP 1.593   1.618 0.026 1 2
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile rCC 1.514   1.540 0.026 3 9
NO- nitric oxide anion rN=O 1.258 ±0.010 1.284 0.026 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.739 0.026 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.157 0.027 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.538 0.027 1 2
SiHCl3 Trichlorosilane rSiCl 2.020   2.047 0.027 1 3
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.193 0.027 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.065 0.028 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.958 0.028 2 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.787 0.028 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.495 0.028 1 2
CCl2 dichloromethylene rCCl 1.711   1.740 0.028 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.090 0.029 1 2
SF Monosulfur monofluoride rSF 1.599   1.628 0.029 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.625 0.029 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.453 0.029 1 2
MgCl magnesium monochloride rMgCl 2.199   2.228 0.029 1 2
C3H4O Cyclopropanone rCC 1.575   1.604 0.029 3 4
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.855 0.030 1 2
CH3COCl Acetyl Chloride rCCl 1.798   1.828 0.030 1 4
C3O2 Carbon suboxide rC=O 1.146   1.176 0.030 2 4
PCl phosphorus chloride rPCl 2.018   2.048 0.031 1 2
CCl carbon monochloride rCCl 1.649   1.681 0.032 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.779 0.032 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.567 0.033 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.628 0.033 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.854 0.033 1 2
PCl5 Phosphorus pentachloride rPCl 2.020   2.054 0.034 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.674 0.035 1 2
Br2 Bromine diatomic rBrBr 2.281   2.316 0.035 1 2
PCl5 Phosphorus pentachloride rPCl 2.124   2.160 0.036 1 5
BrO Bromine monoxide rOBr 1.718   1.754 0.036 1 2
S2 Sulfur diatomic rS=S 1.889   1.925 0.036 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.648 0.036 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.057 0.036 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.644 0.037 1 2
SCl sulfur monochloride rSCl 1.975   2.013 0.038 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.442 0.038 1 4
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.649 0.039 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.539 0.039 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.470 0.039 1 2
PO- phosphorus monoxide anion rOP 1.540   1.579 0.039 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.761 0.040 1 2
SO Sulfur monoxide rS=O 1.481   1.523 0.042 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.030 0.042 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.934 0.043 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.710 0.044 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.589 0.044 1 4
MgOH magnesium hydroxide rMgO 1.767   1.814 0.047 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.185 0.049 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.293 0.050 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.591 0.052 1 5
ClFO3 Perchloryl fluoride rCl=O 1.400   1.453 0.053 2 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.745 0.056 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.731 0.064 1 2
NO3 Nitrogen trioxide rNO 1.238   1.304 0.066 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.037 0.070 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.675 0.072 1 3
ClFO3 Perchloryl fluoride rFCl 1.598   1.680 0.082 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.069 0.093 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.181 0.100 1 2
C4H5N Cyclopropanecarbonitrile rCC 1.513   1.626 0.113 9 10
CaH Calcium monohydride rHCa 2.003 ±0.000 2.123 0.121 1 2
CaCl calcium monochloride rClCa 2.437   2.564 0.127 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.646 0.232 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.280 0.240 1 3
C3H3NO Oxazole rCH 1.075   1.391 0.316 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.413 0.326 1 2
479 molecules.